Ab initio potentials and pressure second virial coefficients for CH < inf> 4 -H < inf> 2 O and CH < inf> 4 -H < inf> 2 S
Document Type
Article
Publication Date
1-1-1990
Abstract
Ab initio Hartree-Fock (HF) and second-order many-body perturbation theory (E2) were used to generate data for pair potentials of the mixtures CH 4-H2S and CH4-H2O. The points were fit with site-site functions consisting of terms for interactions of the following types: exponential repulsion and R-6 and electrostatic attraction. The basis sets of Gaussian functions were developed by systematically adding polarization functions to maximize the zeroth-order dipole polarizability; the counterpoise method was used to correct basis set superposition error. The best well depths calculated for CH4-H 2S and CH4-H2O were - 0.0227 and -0.0215 eV, respectively (with no experimental results available for comparison). The potentials were evaluated by examining errors in the dipole polarizabilities and pressure second virial coefficients. © 1990 American Institute of Physics.
Publication Title
The Journal of Chemical Physics
Recommended Citation
Woon, D.,
Zeng, P.,
&
Beck, D.
(1990).
Ab initio potentials and pressure second virial coefficients for CH < inf> 4 -H < inf> 2 O and CH < inf> 4 -H < inf> 2 S.
The Journal of Chemical Physics,
93(11), 7808-7812.
http://doi.org/10.1063/1.459362
Retrieved from: https://digitalcommons.mtu.edu/michigantech-p/8949